USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -1.52 K(o=-1.5,f=-6.3!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.562 -0.310 -2.170 1.00 0.00 N HETATM 2 CA PCA A 1 0.792 -0.846 -0.842 1.00 0.00 C HETATM 3 CB PCA A 1 -0.549 -1.485 -0.435 1.00 0.00 C HETATM 4 CG PCA A 1 -1.263 -1.718 -1.774 1.00 0.00 C HETATM 5 CD PCA A 1 -0.558 -0.767 -2.723 1.00 0.00 C HETATM 6 OE PCA A 1 -1.028 -0.412 -3.802 1.00 0.00 O HETATM 7 C PCA A 1 1.937 -1.865 -0.841 1.00 0.00 C HETATM 8 O PCA A 1 1.725 -3.024 -1.192 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.219 0.376 -2.137 1.00 0.00 H new HETATM 0 HA PCA A 1 1.098 -0.075 -0.135 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.399 -2.419 0.107 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.124 -0.827 0.216 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -1.172 -2.753 -2.102 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -2.328 -1.498 -1.704 1.00 0.00 H new ATOM 15 N PRO A 2 3.149 -1.388 -0.451 1.00 0.00 N ATOM 16 CA PRO A 2 4.318 -2.250 -0.423 1.00 0.00 C ATOM 17 C PRO A 2 4.270 -3.203 0.773 1.00 0.00 C ATOM 18 O PRO A 2 4.920 -4.248 0.767 1.00 0.00 O ATOM 19 CB PRO A 2 5.505 -1.303 -0.379 1.00 0.00 C ATOM 20 CG PRO A 2 4.954 0.036 0.085 1.00 0.00 C ATOM 21 CD PRO A 2 3.439 -0.021 -0.027 1.00 0.00 C ATOM 0 HA PRO A 2 4.378 -2.903 -1.293 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.271 -1.668 0.305 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.971 -1.215 -1.361 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.254 0.237 1.114 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.352 0.846 -0.527 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.963 0.207 0.927 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.068 0.705 -0.750 1.00 0.00 H new ATOM 29 N ASP A 3 3.493 -2.809 1.771 1.00 0.00 N ATOM 30 CA ASP A 3 3.350 -3.615 2.971 1.00 0.00 C ATOM 31 C ASP A 3 2.478 -4.833 2.663 1.00 0.00 C ATOM 32 O ASP A 3 1.418 -4.703 2.053 1.00 0.00 O ATOM 33 CB ASP A 3 2.674 -2.821 4.091 1.00 0.00 C ATOM 34 CG ASP A 3 3.501 -1.663 4.654 1.00 0.00 C ATOM 35 OD1 ASP A 3 3.059 -0.505 4.658 1.00 0.00 O ATOM 36 OD2 ASP A 3 4.663 -1.994 5.108 1.00 0.00 O ATOM 0 H ASP A 3 2.956 -1.942 1.773 1.00 0.00 H new ATOM 0 HA ASP A 3 4.346 -3.917 3.293 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.730 -2.425 3.716 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.432 -3.504 4.905 1.00 0.00 H new ATOM 42 N PRO A 4 2.968 -6.020 3.110 1.00 0.00 N ATOM 43 CA PRO A 4 2.246 -7.260 2.888 1.00 0.00 C ATOM 44 C PRO A 4 1.040 -7.368 3.823 1.00 0.00 C ATOM 45 O PRO A 4 0.036 -7.991 3.480 1.00 0.00 O ATOM 46 CB PRO A 4 3.271 -8.359 3.112 1.00 0.00 C ATOM 47 CG PRO A 4 4.401 -7.720 3.901 1.00 0.00 C ATOM 48 CD PRO A 4 4.221 -6.212 3.835 1.00 0.00 C ATOM 0 HA PRO A 4 1.824 -7.326 1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.835 -9.194 3.661 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.633 -8.755 2.163 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.385 -8.061 4.936 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.367 -8.008 3.486 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.172 -5.775 4.832 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.054 -5.736 3.318 1.00 0.00 H new ATOM 56 N ASN A 5 1.178 -6.749 4.987 1.00 0.00 N ATOM 57 CA ASN A 5 0.112 -6.768 5.974 1.00 0.00 C ATOM 58 C ASN A 5 -1.056 -5.916 5.474 1.00 0.00 C ATOM 59 O ASN A 5 -2.210 -6.337 5.539 1.00 0.00 O ATOM 60 CB ASN A 5 0.586 -6.185 7.307 1.00 0.00 C ATOM 61 CG ASN A 5 1.376 -4.893 7.091 1.00 0.00 C ATOM 62 OD1 ASN A 5 2.499 -4.893 6.613 1.00 0.00 O ATOM 63 ND2 ASN A 5 0.729 -3.793 7.466 1.00 0.00 N ATOM 0 H ASN A 5 2.011 -6.232 5.268 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.193 -7.804 6.121 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.274 -5.987 7.947 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.209 -6.914 7.826 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.171 -2.880 7.360 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.210 -3.862 7.859 1.00 0.00 H new ATOM 70 N ALA A 6 -0.716 -4.731 4.986 1.00 0.00 N ATOM 71 CA ALA A 6 -1.722 -3.815 4.475 1.00 0.00 C ATOM 72 C ALA A 6 -2.200 -4.303 3.106 1.00 0.00 C ATOM 73 O ALA A 6 -3.300 -3.964 2.672 1.00 0.00 O ATOM 74 CB ALA A 6 -1.143 -2.400 4.421 1.00 0.00 C ATOM 0 H ALA A 6 0.242 -4.385 4.934 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.588 -3.787 5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.897 -1.713 4.038 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.845 -2.090 5.423 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.273 -2.388 3.764 1.00 0.00 H new ATOM 80 N PHE A 7 -1.350 -5.091 2.464 1.00 0.00 N ATOM 81 CA PHE A 7 -1.672 -5.628 1.152 1.00 0.00 C ATOM 82 C PHE A 7 -2.876 -6.570 1.227 1.00 0.00 C ATOM 83 O PHE A 7 -3.608 -6.725 0.251 1.00 0.00 O ATOM 84 CB PHE A 7 -0.450 -6.418 0.681 1.00 0.00 C ATOM 85 CG PHE A 7 -0.719 -7.320 -0.525 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.252 -6.795 -1.662 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.427 -8.647 -0.462 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.502 -7.632 -2.781 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.677 -9.483 -1.582 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.210 -8.959 -2.717 1.00 0.00 C ATOM 0 H PHE A 7 -0.439 -5.371 2.828 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.921 -4.817 0.468 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.347 -5.718 0.428 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.086 -7.031 1.506 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.485 -5.742 -1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.005 -9.065 0.440 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.924 -7.215 -3.683 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.443 -10.536 -1.532 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.402 -9.596 -3.568 1.00 0.00 H new ATOM 100 N TYR A 8 -3.043 -7.175 2.394 1.00 0.00 N ATOM 101 CA TYR A 8 -4.145 -8.097 2.609 1.00 0.00 C ATOM 102 C TYR A 8 -5.466 -7.343 2.774 1.00 0.00 C ATOM 103 O TYR A 8 -6.534 -7.887 2.495 1.00 0.00 O ATOM 104 CB TYR A 8 -3.828 -8.838 3.909 1.00 0.00 C ATOM 105 CG TYR A 8 -4.580 -10.161 4.070 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.884 -10.162 4.523 1.00 0.00 C ATOM 107 CD2 TYR A 8 -3.954 -11.352 3.764 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.591 -11.408 4.674 1.00 0.00 C ATOM 109 CE2 TYR A 8 -4.662 -12.597 3.916 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.945 -12.563 4.364 1.00 0.00 C ATOM 111 OH TYR A 8 -6.613 -13.739 4.508 1.00 0.00 O ATOM 0 H TYR A 8 -2.433 -7.044 3.201 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.252 -8.772 1.760 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.756 -9.033 3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.068 -8.190 4.752 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.373 -9.230 4.764 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.933 -11.351 3.411 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.612 -11.424 5.026 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.184 -13.536 3.679 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.028 -14.481 4.249 1.00 0.00 H new ATOM 121 N GLY A 9 -5.351 -6.103 3.226 1.00 0.00 N ATOM 122 CA GLY A 9 -6.523 -5.269 3.431 1.00 0.00 C ATOM 123 C GLY A 9 -7.079 -4.766 2.098 1.00 0.00 C ATOM 124 O GLY A 9 -8.242 -4.375 2.014 1.00 0.00 O ATOM 0 H GLY A 9 -4.464 -5.656 3.456 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.290 -5.837 3.958 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.263 -4.420 4.064 1.00 0.00 H new ATOM 128 N LEU A 10 -6.221 -4.793 1.088 1.00 0.00 N ATOM 129 CA LEU A 10 -6.611 -4.343 -0.237 1.00 0.00 C ATOM 130 C LEU A 10 -7.773 -5.202 -0.740 1.00 0.00 C ATOM 131 O LEU A 10 -8.531 -4.779 -1.612 1.00 0.00 O ATOM 132 CB LEU A 10 -5.404 -4.332 -1.177 1.00 0.00 C ATOM 133 CG LEU A 10 -5.561 -3.518 -2.462 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.243 -2.846 -2.851 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.121 -4.381 -3.594 1.00 0.00 C ATOM 0 H LEU A 10 -5.257 -5.120 1.161 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.966 -3.313 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.545 -3.945 -0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.171 -5.362 -1.449 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.284 -2.724 -2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.383 -2.274 -3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.926 -2.177 -2.051 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.480 -3.608 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.223 -3.777 -4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.442 -5.212 -3.788 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.098 -4.770 -3.306 1.00 0.00 H new ATOM 147 N MET A 11 -7.879 -6.393 -0.168 1.00 0.00 N ATOM 148 CA MET A 11 -8.935 -7.315 -0.547 1.00 0.00 C ATOM 149 C MET A 11 -10.267 -6.914 0.089 1.00 0.00 C ATOM 150 O MET A 11 -10.613 -5.734 0.124 1.00 0.00 O ATOM 151 CB MET A 11 -8.562 -8.730 -0.103 1.00 0.00 C ATOM 152 CG MET A 11 -8.996 -9.764 -1.143 1.00 0.00 C ATOM 153 SD MET A 11 -10.335 -10.753 -0.500 1.00 0.00 S ATOM 154 CE MET A 11 -11.471 -10.671 -1.875 1.00 0.00 C ATOM 0 H MET A 11 -7.250 -6.740 0.556 1.00 0.00 H new ATOM 0 HA MET A 11 -9.047 -7.283 -1.631 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.485 -8.794 0.051 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.035 -8.951 0.854 1.00 0.00 H new ATOM 0 HG2 MET A 11 -9.311 -9.262 -2.058 1.00 0.00 H new ATOM 0 HG3 MET A 11 -8.154 -10.404 -1.405 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.370 -11.241 -1.639 1.00 0.00 H new ATOM 0 HE2 MET A 11 -11.740 -9.632 -2.064 1.00 0.00 H new ATOM 0 HE3 MET A 11 -10.998 -11.090 -2.763 1.00 0.00 H new TER 164 MET A 11